2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid

C12H21NO4 — CID 120527941

IUPAC2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid
SMILESCC1CC(C(=O)NCC(C)(C)C(=O)O)CCO1
InChIInChI=1S/C12H21NO4/c1-8-6-9(4-5-17-8)10(14)13-7-12(2,3)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXARUCIGJHKELAP-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds4

About 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid (PubChem CID 120527941) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid
PubChem CID120527941
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid
SMILESCC1CC(C(=O)NCC(C)(C)C(=O)O)CCO1
InChIInChI=1S/C12H21NO4/c1-8-6-9(4-5-17-8)10(14)13-7-12(2,3)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXARUCIGJHKELAP-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(3-methylcyclobutanecarbonyl)amino]propanoic acid
CID 115910003
N-(2-hydroxyethyl)-2-methyloxane-4-carboxamide
CID 130709056
7-[(2-methyloxane-4-carbonyl)amino]heptanoic acid
CID 120524056
2-methyloxane-4-carboxylic acid
CID 3729256
2,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81368776
3-(cyclopent-3-ene-1-carbonylamino)-2,2-dimethylpropanoic acid
CID 81369711
N-ethoxy-2-methyloxane-4-carboxamide
CID 131133773
5-[[[(2R,4R)-2-methyloxane-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129467906
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81369311
2,2-dimethyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 81367181

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid (CID 120527941) is 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid is CC1CC(C(=O)NCC(C)(C)C(=O)O)CCO1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid?
The InChIKey is XARUCIGJHKELAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-6-9(4-5-17-8)10(14)13-7-12(2,3)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyloxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120527941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).